6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 693388
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nccc(c1)OC
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1nccc(c1)OC
• InChI: InChI=1S/C14H19N5O/c1-4-12-9(2)13(19-14(15)18-12)17-8-10-7-11(20-3)5-6-16-10/h5-7H,4,8H2,1-3H3,(H3,15,17,18,19)
• InChIKey: GWAFCPJUQIPBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.755842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10333929
• LogD (pH = 7.4): 1.2836266
• Log P: 1.74276
• 摩尔折射率: 80.5323 cm^3
• 极化性: 29.238693 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.39
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5